Investigations of structural, spectral and electronic properties of enrofloxacin and boron complexes via quantumchemical calculation and molecular docking

SAYIN K., ÜNGÖRDÜ A.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, cilt.220, 2019 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 220
  • Basım Tarihi: 2019
  • Doi Numarası: 10.1016/j.saa.2019.05.007
  • Dergi Adı: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Anahtar Kelimeler: Modelling studies, Biological activity, Molecular docking, ADME, NLO properties, QUANTUM-CHEMICAL PARAMETERS, DERIVATIVES
  • Sivas Cumhuriyet Üniversitesi Adresli: Evet

Özet

Quantum chemical analyses were performed over enrofloxacin and boron complexes. The most stable isomer of enrofloxacin was examined at M062X/6-31+ G(d) level in gas phase. Structural and spectral characterizations of enrofloxacin and its complexes were performed at same level of theory. MEP maps of studied compound were calculated via ESP charges analyses. Some quantum chemical descriptors (QCDs) were calculated to determine the non-linear optical (NLO) and biological reactivity of studied molecules. Furthermore, molecular docking calculations between boron complexes and a protein (ID: 2ITN and 2ITV) were done. ADME analyses were done in the determination of the best drug candidate. As a result, complex (3) was found as the best in the NLO applications and it was found that complex (1) and (3) have similar biological reactivity in lung cancer treatment. (C) 2019 Elsevier B.V. All rights reserved.